Prediction of biological activity of Aurora-A kinase inhibitors by multilinear regression analysis and support vector machine

Several QSAR (quantitative structure–activity relationships) models for predicting the inhibitory activity of 117 Aurora-A kinase inhibitors were developed. The whole dataset was split into a training set and a test set based on two different methods, (1) by a random selection; and (2) on the basis of a Kohonen’s self-organizing map (SOM). Then the inhibitory activity of 117 Aurora-A kinase inhibitors was predicted using multilinear regression (MLR) analysis and support vector machine (SVM) methods, respectively. For the two MLR models and the two SVM models, for the test sets, the correlation coefficients of over 0.92 were achieved.

Graphical abstractFour QSAR models were built by multilinear regression (MLR) analysis and support vector machine (SVM) method based on a series of 117 Aurora-A kinase inhibitors, which could be used for the predicting the activities of Aurora-A inhibitors.Figure optionsDownload full-size imageDownload as PowerPoint slide